| PUBCHEM ID |
71315944
|
| UNII |
E05D47583N
|
| Preferred Term |
2-(DIBUTYLAMINO)-2-(2,7-DICHLORO-9-(4-CHLOROBENZYLIDENE)-9H-FLUOREN-4-YL)ETHANOL, (Z)-
|
| CAS |
1331642-68-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCN(CCCC)[C@@H](CO)c1c(-c(ccc(Cl)c2)c2/C2=C/c(cc3)ccc3Cl)/c2cc(Cl)c1
|
| Total Surface Area |
400,24
|
| Relative PSA |
0,0416
|
| TPSA |
23,47
|
| cLogS |
-8,923
|
| MW |
528,949
|
| cLogP |
8,732
|
| H-Acceptors |
2
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
1,5245
|
| DrugScore |
3,62684134111587E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1317
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Lysosome
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,6666
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8002
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5669
|
| Carcinogenicity (Three-class) |
Non-required
|
